Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Compare Bonds

B3LYPultrafine/6-31G** for rCH

Histogram of Bond length differences (in Å) vs number of species

Differences greater than 5.500 are in the 5.500 bin. Differences less than -0.500 are in the -0.500 bin.

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		-0.500			0.000			0.500			1.000			1.500			2.000			2.500			3.000			3.500			4.000			4.500			5.000			5.500
bond length difference calc. - exp. (Å)

Bond lengths
Click on entry for experimental details.